About (E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
(E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 118675842) has the molecular formula C35H42F3N5O
and a molecular weight of 605.75 g/mol. Its IUPAC name is (E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide |
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| PubChem CID | 118675842 |
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| Molecular Formula | C35H42F3N5O |
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| Molecular Weight | 605.75 g/mol |
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| Exact Mass | 605.33 |
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| IUPAC Name | (E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide |
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| SMILES | Cc1cc(Nc2ccc(CN(CC3CCN(C4CCN(C)CC4)CC3)C(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc2)ccn1 |
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| InChI | InChI=1S/C35H42F3N5O/c1-26-23-32(13-18-39-26)40-31-10-5-28(6-11-31)24-43(34(44)12-7-27-3-8-30(9-4-27)35(36,37)38)25-29-14-21-42(22-15-29)33-16-19-41(2)20-17-33/h3-13,18,23,29,33H,14-17,19-22,24-25H2,1-2H3,(H,39,40)/b12-7+ |
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| InChIKey | PRIQMIURHSXLGP-KPKJPENVSA-N |
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| XLogP | 7.00 |
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| TPSA | 51.71 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 605.75 |
| LogP ≤ 5 | 7.00 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 118675842) is (E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is Cc1cc(Nc2ccc(CN(CC3CCN(C4CCN(C)CC4)CC3)C(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc2)ccn1.
What is the InChIKey of (E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is PRIQMIURHSXLGP-KPKJPENVSA-N. The full InChI is InChI=1S/C35H42F3N5O/c1-26-23-32(13-18-39-26)40-31-10-5-28(6-11-31)24-43(34(44)12-7-27-3-8-30(9-4-27)35(36,37)38)25-29-14-21-42(22-15-29)33-16-19-41(2)20-17-33/h3-13,18,23,29,33H,14-17,19-22,24-25H2,1-2H3,(H,39,40)/b12-7+.
What are the key properties of (E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 605.75 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 118675842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).